(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C18H20BN5O7S — CID 142485110

IUPAC(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCNC(=O)C(C)O/N=C(\C(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1csc(N)n1
InChIInChI=1S/C18H20BN5O7S/c1-8(15(25)21-2)31-24-13(11-7-32-18(20)22-11)16(26)23-12-6-9-4-3-5-10(17(27)28)14(9)30-19(12)29/h3-5,7-8,12,29H,6H2,1-2H3,(H2,20,22)(H,21,25)(H,23,26)(H,27,28)/b24-13-/t8?,12-/m0/s1
InChIKeyLXXRJJZARAMMAJ-QHYUFPEPSA-N
MW461.27 g/mol
LogP-0.58
Rot. Bonds7

About (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 142485110) has the molecular formula C18H20BN5O7S and a molecular weight of 461.27 g/mol. Its IUPAC name is (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID142485110
Molecular FormulaC18H20BN5O7S
Molecular Weight461.27 g/mol
Exact Mass461.12
IUPAC Name(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCNC(=O)C(C)O/N=C(\C(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1csc(N)n1
InChIInChI=1S/C18H20BN5O7S/c1-8(15(25)21-2)31-24-13(11-7-32-18(20)22-11)16(26)23-12-6-9-4-3-5-10(17(27)28)14(9)30-19(12)29/h3-5,7-8,12,29H,6H2,1-2H3,(H2,20,22)(H,21,25)(H,23,26)(H,27,28)/b24-13-/t8?,12-/m0/s1
InChIKeyLXXRJJZARAMMAJ-QHYUFPEPSA-N
XLogP-0.58
TPSA185.46 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 5-0.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485186
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485320
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485189
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chloropropoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485065
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(cyclohexylamino)-2-oxoethoxy]iminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;ethane
CID 142485156
(2Z)-N-[(3R)-8-amino-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(2-amino-1,3-thiazol-4-yl)-2-piperidin-4-yloxyiminoacetamide
CID 142485327
3-[[(2S)-2-amino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153367945
(3R)-3-[[(2R)-2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 166142536
3-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 174228362
3-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485361
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-5-yl)-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485377

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 142485110) is (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CNC(=O)C(C)O/N=C(\C(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1csc(N)n1.
What is the InChIKey of (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is LXXRJJZARAMMAJ-QHYUFPEPSA-N. The full InChI is InChI=1S/C18H20BN5O7S/c1-8(15(25)21-2)31-24-13(11-7-32-18(20)22-11)16(26)23-12-6-9-4-3-5-10(17(27)28)14(9)30-19(12)29/h3-5,7-8,12,29H,6H2,1-2H3,(H2,20,22)(H,21,25)(H,23,26)(H,27,28)/b24-13-/t8?,12-/m0/s1.
What are the key properties of (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 461.27 g/mol, XLogP of -0.58, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[1-(methylamino)-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 142485110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).